C35 H41 N7 O5 S
JUB
1-{2-[{[(1R,3S)-1-benzylpiperidin-1-ium-3-yl]methyl}(naphthalene-2-sulfonyl)amino]ethyl}-4-(7-nitro-2,1,3-benzoxadiazol-4-yl)piperazin-1-ium
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
1-{2-[{[(1R,3S)-1-benzylpiperidin-1-ium-3-yl]methyl}(naphtha...Show more
Formula
Standard InChI
InChI=1S/C35H39N7O5S/c43-42(44)33-15-14-32(34-35(33)37-47-36-34)40-20-17-38(18-21-40)19-22-41(48(45,46)31-13-12-29-10-4-...Show more
Standard InChI Key
KRLGMLYTJCAZTJ-NDEPHWFRSA-P
SMILES
c1ccc(cc1)C[NH+]2CCC[C@@H](C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4n...Show more
Source OpenEye
First observed in
Overall view, and highlighted
scaffolds and fragments ![help icon]()
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
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